Information card for entry 2218068

Structure parameters

• Chemical name: 2-[2-(1<i>H</i>-indol-3-yl)ethyliminiomethyl]-4-nitrophenolate
• Formula: C17 H15 N3 O3
• Calculated formula: C17 H15 N3 O3
• SMILES: O=C1C=CC(=CC1=CNCCc1c[nH]c2ccccc12)N(=O)=O
• Title of publication: 2-[2-(1<i>H</i>-indol-3-yl)ethyliminiomethyl]-4-nitrophenolate
• Authors of publication: Ali, Hapipah M.; Mohamed Mustafa, M. I.; Rizal, M. Razali; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o913
• a: 14.599 ± 0.0007 Å
• b: 9.5027 ± 0.0005 Å
• c: 21.5373 ± 0.001 Å
• α: 90°
• β: 95.712 ± 0.002°
• γ: 90°
• Cell volume: 2973 ± 0.3 ų
• Cell temperature: 139 ± 2 K
• Ambient diffraction temperature: 139 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0725
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1363
• Weighted residual factors for all reflections included in the refinement: 0.1605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes